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硫酸钴溶液在二茂铁单甲酸钠存在下,形成了一个稳定的三维多孔无机分子筛材料[CoNa6(SO4)4(H2O)2]n。单晶结构解析表明该晶体属于三斜晶系,空间群为Pī,晶胞参数为:a=0.60483(12)nm,b=0.68280(14)n m,c=1.0094(2)nm;α=109.13(3)°,β=92.57(3)°,γ=105.53(3),°R1=0.0352,wR2=0.0930。对此化合物的前线轨道研究发现,金属钠离子的引入对于化合物稳定性影响很大,这得到了Na-S键级较大的证明。量化研究进一步表明,对于研究化合物稳定性有很大贡献。
A stable three-dimensional porous inorganic molecular sieve material [CoNa6 (SO4) 4 (H2O) 2] n was formed in the presence of ferrocene monosodium sulfate solution. The crystal structure analysis shows that the crystal belongs to the triclinic system with space group Pī. The unit cell parameters are a = 0.60483 (12) nm, b = 0.68280 (14) nm, c = 1.0094 (3) °, β = 92.57 (3) °, γ = 105.53 (3), ° R1 = 0.0352, wR2 = 0.0930. The frontier orbital study of this compound found that the introduction of metallic sodium ions has a great influence on the stability of the compounds, which leads to the large Na-S bond scale. Quantitative studies further show that it contributes significantly to the stability of the compounds studied.